2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid

C26H25F2N5O6 — CID 10554476

About 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid

2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid (PubChem CID 10554476) has the molecular formula C26H25F2N5O6 and a molecular weight of 541.51 g/mol. Its IUPAC name is 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid
• PubChem CID: 10554476
• Molecular Formula: C26H25F2N5O6
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid
• SMILES: Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)O)c1
• InChI: InChI=1S/C26H25F2N5O6/c1-15-6-5-9-17(10-15)23-30-12-18(29)24(38)33(23)14-20(34)32-19(11-16-7-3-2-4-8-16)22(37)26(27,28)25(39)31-13-21(35)36/h2-10,12,19H,11,13-14,29H2,1H3,(H,31,39)(H,32,34)(H,35,36)
• InChIKey: NYFMDMYCESZBHL-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 173.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid (CID 10554476) is 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid is Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)O)c1.

What is the InChIKey of 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid?

The InChIKey is NYFMDMYCESZBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O6/c1-15-6-5-9-17(10-15)23-30-12-18(29)24(38)33(23)14-20(34)32-19(11-16-7-3-2-4-8-16)22(37)26(27,28)25(39)31-13-21(35)36/h2-10,12,19H,11,13-14,29H2,1H3,(H,31,39)(H,32,34)(H,35,36).

What are the key properties of 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid?

2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid has a molecular weight of 541.51 g/mol, XLogP of 0.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]acetic acid is sourced from PubChem (CID 10554476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).